REMARK Name = BDB044391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.639 1.305 -1.193 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.643 0.660 -0.547 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.590 1.462 0.076 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.436 0.205 -1.050 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.247 -0.970 -1.358 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.723 -0.265 -0.175 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.678 0.437 0.838 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -2.897 1.413 1.573 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -3.479 1.803 2.249 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.327 -0.493 1.875 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 -5.221 -1.587 1.299 0.00 0.00 +0.003 C BRANCH 11 12 ATOM 12 C LIG 1 -6.091 -2.271 2.364 0.00 0.00 +0.003 C BRANCH 12 14 ATOM 13 C LIG 1 -7.630 -0.273 2.805 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -7.538 -1.752 2.433 0.00 0.00 -0.017 C ATOM 15 C LIG 1 -8.342 -2.588 3.432 0.00 0.00 +0.007 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -3.411 -0.866 -1.427 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -4.436 0.011 -2.181 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -4.997 -0.769 -3.376 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -3.853 1.335 -2.669 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 1.946 0.697 -1.420 0.00 0.00 -0.302 N ATOM 21 H LIG 1 2.029 0.208 -2.311 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 2.908 0.577 -0.448 0.00 0.00 +0.234 C ATOM 23 O LIG 1 2.793 1.079 0.676 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 4.146 -0.235 -0.879 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 5.259 0.092 0.005 0.00 0.00 -0.269 N ATOM 26 H LIG 1 5.083 0.002 0.997 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 6.137 1.086 -0.300 0.00 0.00 +0.401 C ATOM 28 O LIG 1 6.261 1.599 -1.401 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 6.838 1.403 0.812 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 7.847 2.444 0.776 0.00 0.00 +0.107 C ATOM 31 C LIG 1 8.408 2.499 2.204 0.00 0.00 +0.055 C ATOM 32 C LIG 1 7.225 3.805 0.444 0.00 0.00 +0.055 C ATOM 33 C LIG 1 8.990 2.084 -0.177 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 3.854 -1.744 -0.929 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 3.550 -2.390 0.406 0.00 0.00 -0.045 A ATOM 36 C LIG 1 2.226 -2.530 0.842 0.00 0.00 +0.004 A ATOM 37 C LIG 1 1.945 -3.107 2.082 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.983 -3.551 2.896 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.304 -3.424 2.470 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.587 -2.848 1.230 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 0.280 2.300 -2.306 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 0.260 1.727 -3.688 0.00 0.00 +0.061 A ATOM 43 N LIG 1 1.107 0.705 -4.060 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 0.830 0.455 -5.319 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -0.146 1.284 -5.788 0.00 0.00 -0.351 N ATOM 46 H LIG 1 -0.527 1.275 -6.724 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -0.518 2.105 -4.761 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 19